4-hydroxy-1,5,5-trimethyl-1,4-dihydropentalen-2-one

C11H14O2 — CID 86059189

IUPAC4-hydroxy-1,5,5-trimethyl-1,4-dihydropentalen-2-one
SMILESCC1C(=O)C=C2C1=CC(C)(C)C2O
InChIInChI=1S/C11H14O2/c1-6-8-5-11(2,3)10(13)7(8)4-9(6)12/h4-6,10,13H,1-3H3
InChIKeyYXVOETAZQGQTCW-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.46
Rot. Bonds

About 4-hydroxy-1,5,5-trimethyl-1,4-dihydropentalen-2-one

4-hydroxy-1,5,5-trimethyl-1,4-dihydropentalen-2-one (PubChem CID 86059189) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-hydroxy-1,5,5-trimethyl-1,4-dihydropentalen-2-one.

Molecular Properties

Compound Name4-hydroxy-1,5,5-trimethyl-1,4-dihydropentalen-2-one
PubChem CID86059189
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4-hydroxy-1,5,5-trimethyl-1,4-dihydropentalen-2-one
SMILESCC1C(=O)C=C2C1=CC(C)(C)C2O
InChIInChI=1S/C11H14O2/c1-6-8-5-11(2,3)10(13)7(8)4-9(6)12/h4-6,10,13H,1-3H3
InChIKeyYXVOETAZQGQTCW-UHFFFAOYSA-N
XLogP1.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,5,5-trimethyl-1,4-dihydropentalen-2-one?
The IUPAC name of 4-hydroxy-1,5,5-trimethyl-1,4-dihydropentalen-2-one (CID 86059189) is 4-hydroxy-1,5,5-trimethyl-1,4-dihydropentalen-2-one.
What is the SMILES notation for 4-hydroxy-1,5,5-trimethyl-1,4-dihydropentalen-2-one?
The canonical SMILES for 4-hydroxy-1,5,5-trimethyl-1,4-dihydropentalen-2-one is CC1C(=O)C=C2C1=CC(C)(C)C2O.
What is the InChIKey of 4-hydroxy-1,5,5-trimethyl-1,4-dihydropentalen-2-one?
The InChIKey is YXVOETAZQGQTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-6-8-5-11(2,3)10(13)7(8)4-9(6)12/h4-6,10,13H,1-3H3.
What are the key properties of 4-hydroxy-1,5,5-trimethyl-1,4-dihydropentalen-2-one?
4-hydroxy-1,5,5-trimethyl-1,4-dihydropentalen-2-one has a molecular weight of 178.23 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,5,5-trimethyl-1,4-dihydropentalen-2-one is sourced from PubChem (CID 86059189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).